@article { author = {Salari, Ali Akbar and Ebrahimikia, Maryam and Ahmadaghaei, Nastaran and Kalhor, Masoumeh and Noei, Maziar}, title = {Adsorption of Pyridine by Using BeO Nanotube: A DFT Study}, journal = {International Journal of New Chemistry}, volume = {1}, number = {2}, pages = {77-86}, year = {2014}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2014.9710}, abstract = {Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorption energy changed . Calculation showed that when the nanotube is doping by P, the adsorption energy is about -39.59kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly (Eg=2.55Ev). The BeONT doped with P is suitable semiconductor than the pristine BeONT}, keywords = {Nanotube,DFT,Pyridine}, url = {https://www.ijnc.ir/article_9710.html}, eprint = {https://www.ijnc.ir/article_9710_4483f0da7805e3da2e75b2083d5aac8e.pdf} }